OEOverlay¶

class OEOverlay

Note

With the default settings, the OEOverlay optimizes both shape and color.

The OEOverlay defined an interface for overlap optimization between a reference object (a molecule, grid or a shape query) and a fit molecule conformers.

The OEOverlay class defines the following public methods:

BestOverlay
GetOverlayOptions
Overlay
SetupRef

Constructors¶

OEOverlay()
OEOverlay(const OEOverlayOptions&)
OEOverlay(const OEOverlay&)

Default and copy constructors.

operator=¶

OEOverlay &operator=(const OEOverlay &)

BestOverlay¶

bool BestOverlay(OEBestOverlayScore& score, const OEChem::OEMCMolBase& fitmol,
const OESystem::OEBinaryPredicate<OEBestOverlayScore, OEBestOverlayScore>& pred)

Method optimizes the overlay between the reference object and the fit molecule conformers, and returns the best result. The reference object must be set using the SetupRef method.

GetOverlayOptions¶

const OEOverlayOptions& GetOverlayOptions() const

Returns a reference to the OEOverlayOptions instance as currently set. This defines options to calculate overlay.

Overlay¶

OESystem::OEIterBase<OEBestOverlayResults> *Overlay(const OEChem::OEMCMolBase&)
Method optimizes the overlay between the reference object and the fit molecule conformers. The reference object must be set using the SetupRef method.

SetupRef¶

bool SetupRef(const OEChem::OEMolBase&)
bool SetupRef(const OESystem::OEScalarGrid&)
bool SetupRef(const OEShapeQuery&)

These method defines the interface for setting up the reference system for the OEOverlay instance with a molecule, grid or a shape query.